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• W1989273838 abstract "We report on the crystal structure of urea (U) with acetic acid (A), its physical stability and its predictability using computational methods. The crystal structure of urea:acetic acid (U:A) shows hydrogen-bond ribbons and a 1:2 stoichiometry. Crystal structure prediction calculations are presented for two sets of U:A stoichiometries: 1:1 and 1:2. A 1:3 stoichiometry is also partially explored by means of a synthon approach. The calculated lattice energies, along with hydrogen-bond patterns, of crystal structures predicted with the three stoichiometries are presented and analysed to provide a rationalisation for the stoichiometry observed. Exploring stoichiometric diversity using computational methods provides a tool for the rationalisation of stoichiometry preferences in crystalline multicomponent systems and a first step towards their prediction." @default.
• W1989273838 created "2016-06-24" @default.
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• W1989273838 date "2008-08-27" @default.
• W1989273838 modified "2023-09-27" @default.
• W1989273838 title "Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes" @default.
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• W1989273838 doi "https://doi.org/10.1002/chem.200800668" @default.
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